5-(4-fluoro-7,7a-dihydro-1H-indol-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C26H23F2N3O4S — CID 163467696

About 5-(4-fluoro-7,7a-dihydro-1H-indol-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

5-(4-fluoro-7,7a-dihydro-1H-indol-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 163467696) has the molecular formula C26H23F2N3O4S and a molecular weight of 511.55 g/mol. Its IUPAC name is 5-(4-fluoro-7,7a-dihydro-1H-indol-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-(4-fluoro-7,7a-dihydro-1H-indol-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 163467696
• Molecular Formula: C26H23F2N3O4S
• Molecular Weight: 511.55 g/mol
• Exact Mass: 511.14
• IUPAC Name: 5-(4-fluoro-7,7a-dihydro-1H-indol-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(C3=CC4=C(F)C=CCC4N3)cc12
• InChI: InChI=1S/C26H23F2N3O4S/c1-29-26(32)24-18-11-17(21-12-16-19(28)5-4-6-20(16)30-21)22(31(2)36(3,33)34)13-23(18)35-25(24)14-7-9-15(27)10-8-14/h4-5,7-13,20,30H,6H2,1-3H3,(H,29,32)
• InChIKey: BTZRTAXIBJGUBO-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 91.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.55
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoro-7,7a-dihydro-1H-indol-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 5-(4-fluoro-7,7a-dihydro-1H-indol-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 163467696) is 5-(4-fluoro-7,7a-dihydro-1H-indol-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-(4-fluoro-7,7a-dihydro-1H-indol-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-(4-fluoro-7,7a-dihydro-1H-indol-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(C3=CC4=C(F)C=CCC4N3)cc12.

What is the InChIKey of 5-(4-fluoro-7,7a-dihydro-1H-indol-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is BTZRTAXIBJGUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N3O4S/c1-29-26(32)24-18-11-17(21-12-16-19(28)5-4-6-20(16)30-21)22(31(2)36(3,33)34)13-23(18)35-25(24)14-7-9-15(27)10-8-14/h4-5,7-13,20,30H,6H2,1-3H3,(H,29,32).

What are the key properties of 5-(4-fluoro-7,7a-dihydro-1H-indol-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

5-(4-fluoro-7,7a-dihydro-1H-indol-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 511.55 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-fluoro-7,7a-dihydro-1H-indol-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 163467696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).